N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-4-carboxamide

• ChemBase编号: 715952
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC2)CCCc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCc1ccccc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H32N4O/c1-20-19-21(2)30(28-20)25-12-10-24(11-13-25)27-26(31)23-14-17-29(18-15-23)16-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23H,6,9,14-18H2,1-2H3,(H,27,31)
• InChIKey: YCWVBZIPHRMSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-phenylpropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2081175
• LogD (pH = 7.4): 2.5567658
• Log P: 4.572035
• 摩尔折射率: 128.7188 cm^3
• 极化性: 49.05351 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7